NPASS Natural Product

Natural Product: NPC300776

Natural Product ID:	NPC300776
Common Name:	(3S,4S)-4-[(3,4-Dimethoxyphenyl)Methyl]-3-[(4-Hydroxy-3-Methoxyphenyl)Methyl]Oxolan-2-One
IUPAC Name:	(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Synonyms:
Molecular Formula:	C21H24O6
Standard InCHIKey:	NQWVSMVXKMHKTF-CVEARBPZSA-N
Standard InCHI:	InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m1/s1
Canonical SMILES:	COc1cc(ccc1OC)C[C@@H]1COC(=O)[C@H]1Cc1ccc(c(c1)OC)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10354	Urbanodendron verrucosum	Species	Lauraceae	Eukaryota	UNPD*
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	TM-MC*
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	HerDing*
NPO10449	Arctium lappa	Species	Asteraceae	Eukaryota	TCMID*
NPO10560	Adenia fruticosa	Species	Passifloraceae	Eukaryota	UNPD*
NPO10719	Centrosema haitense	Species	Fabaceae	Eukaryota	UNPD*
NPO10799	Espeletia moritziana	Species	Asteraceae	Eukaryota	UNPD*
NPO11237	Bupleurum salicifolium	Species	Apiaceae	Eukaryota	UNPD*
NPO11400	Aster ptarmicoides	Species	Asteraceae	Eukaryota	UNPD*
NPO1164	Osteospermum hyoseroides	Species	Asteraceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
EC50	1
IC50	5
Potency	15

Activity Type	# Activity
Cell Line	2
Individual Protein	6
Organism	1
Others	12

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency		14125.4	nM	PubChem BioAssay data set
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency		316.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	=	6513.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	>	80000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	660	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		3548.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		1122	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		2592.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		2310.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		17782.8	nM	PubChem BioAssay data set

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Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC300776 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	186
0.1-0.2	857
0.2-0.3	1784
0.3-0.4	4211
0.4-0.5	8652
0.5-0.6	2926
0.6-0.7	6051
0.7-0.8	5451
0.8-0.85	543
0.85-0.9	192
0.9-0.95	27
0.95-1	9

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Similarity Score	Similarity Level	Natural Product ID
0.8542	High Similarity	NPC236166
0.855	High Similarity	NPC242372
0.855	High Similarity	NPC257976
0.855	High Similarity	NPC4181
0.855	High Similarity	NPC164778

Showing 1 to 5 of 200 entries

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Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC300776 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	200
0.1-0.2	756
0.2-0.3	1281
0.3-0.4	2196
0.4-0.5	2289
0.5-0.6	1336
0.6-0.7	842
0.7-0.8	242
0.8-0.85	17
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7114	Intermediate Similarity	NPD5688	Approved
0.7114	Intermediate Similarity	NPD5689	Approved
0.7119	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD2313	Discontinued
0.7123	Intermediate Similarity	NPD3145	Approved

Showing 1 to 5 of 200 entries

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Structure

CID300776 OpenBabel06191716112D 27 29 0 0 1 0 0 0 0 0999 V2000 4.0428 -5.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 -5.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -2.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 -3.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7248 -2.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -2.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0981 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 -4.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 -3.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -4.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -5.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -2.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 -4.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 6 2 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 15 8 1 1 0 0 0 15 16 1 0 0 0 0 16 9 1 6 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	28125531
ChEMBL	CHEMBL369142
ZINC

Physicochemical Properties

Molecular Weight:	372.16
ALogP:	-0.5036
MLogP:	3.11
XLogP:	2.934
# Rotatable Bonds:	11
Polar Surface Area:	74.22
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	27

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